3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-0.3717 1.2667 -2.5768 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5425 -3.3347 -0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5001 0.8462 0.9630 N 0 0 2 0 0 0 0 0 0 0 0 0
3.3597 2.1040 0.5454 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8483 0.4186 -0.0704 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5185 1.2869 -0.4578 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8489 0.9000 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 -0.8682 0.5882 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9088 1.4992 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 -0.5925 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5298 1.6218 1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3073 0.7764 -1.2413 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3709 -2.0630 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 1.2069 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0755 -3.1659 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9561 0.2843 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2151 2.5683 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1411 0.7833 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 -1.1007 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4048 2.9611 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0977 -0.1336 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 -1.9951 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9042 -1.5106 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 -3.7592 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8393 0.2570 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4870 2.3857 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 1.7785 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7119 0.1311 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9079 -1.0677 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6656 1.2405 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 2.4606 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7502 -0.9067 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1202 -1.2054 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2338 2.6767 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5828 1.2781 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 -0.2970 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8016 -2.0445 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 1.0609 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0787 -4.0017 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6577 -3.2570 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5077 3.3185 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8617 -1.4799 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6359 4.0123 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0226 0.2205 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6730 -2.1968 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 -3.4696 -0.0071 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3343 -4.8539 -0.6351 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2358 -3.4222 -1.6509 H 1 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 38 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 18 2 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
M ISO 3 46 2 47 2 48 2
4. 国际命名与标识
4.1 IUPAC Name
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol
4.2 InChl
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1/i2D3
4.3 InChlKey
LOUPRKONTZGTKE-QMROFPFZSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
